5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole

C18H11F5N4O3 — CID 69203606

IUPAC5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole
SMILESFC(F)Oc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)O[C@@H]1[C@H](c3nn[nH]n3)[C@@H]21
InChIInChI=1S/C18H11F5N4O3/c19-17(20)30-12-5-7(18(21,22)23)1-4-10(12)28-8-2-3-9-11(6-8)29-15-13(9)14(15)16-24-26-27-25-16/h1-6,13-15,17H,(H,24,25,26,27)/t13-,14-,15+/m1/s1
InChIKeyNDZKWXGAKUGILT-KFWWJZLASA-N
MW426.30 g/mol
LogP4.25
Rot. Bonds5

About 5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole

5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole (PubChem CID 69203606) has the molecular formula C18H11F5N4O3 and a molecular weight of 426.30 g/mol. Its IUPAC name is 5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole
PubChem CID69203606
Molecular FormulaC18H11F5N4O3
Molecular Weight426.30 g/mol
Exact Mass426.08
IUPAC Name5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole
SMILESFC(F)Oc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)O[C@@H]1[C@H](c3nn[nH]n3)[C@@H]21
InChIInChI=1S/C18H11F5N4O3/c19-17(20)30-12-5-7(18(21,22)23)1-4-10(12)28-8-2-3-9-11(6-8)29-15-13(9)14(15)16-24-26-27-25-16/h1-6,13-15,17H,(H,24,25,26,27)/t13-,14-,15+/m1/s1
InChIKeyNDZKWXGAKUGILT-KFWWJZLASA-N
XLogP4.25
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole?
The IUPAC name of 5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole (CID 69203606) is 5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole.
What is the SMILES notation for 5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole?
The canonical SMILES for 5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole is FC(F)Oc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)O[C@@H]1[C@H](c3nn[nH]n3)[C@@H]21.
What is the InChIKey of 5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole?
The InChIKey is NDZKWXGAKUGILT-KFWWJZLASA-N. The full InChI is InChI=1S/C18H11F5N4O3/c19-17(20)30-12-5-7(18(21,22)23)1-4-10(12)28-8-2-3-9-11(6-8)29-15-13(9)14(15)16-24-26-27-25-16/h1-6,13-15,17H,(H,24,25,26,27)/t13-,14-,15+/m1/s1.
What are the key properties of 5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole?
5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole has a molecular weight of 426.30 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole is sourced from PubChem (CID 69203606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).